Showing metabocard for 2-Methylserine (MMDBc0000718)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:27 UTC
Update Date2022-08-31 06:11:33 UTC
Metabolite IDMMDBc0000718
Metabolite Identification
Common Name2-Methylserine
Description2-methylserine zwitterion, also known as 2-methylserine, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2-methylserine zwitterion is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9235c239a8>


  Mrv1652304021923562D          

  8  7  0  0  0  0            999 V2000
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9235c239a8>

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3D SDF for #<Metabolite:0x00007f9235c239a8>

  Mrv1652304021923562D          

  8  7  0  0  0  0            999 V2000
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000718

> <DATABASE_NAME>
MIME

> <SMILES>
CC(N)(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)

> <INCHI_KEY>
CDUUKBXTEOFITR-UHFFFAOYSA-N

> <FORMULA>
C4H9NO3

> <MOLECULAR_WEIGHT>
119.1192

> <EXACT_MASS>
119.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.217429980552538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-hydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-3.4550762573455964

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.823669150819644

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.168965216015941

> <JCHEM_PKA_STRONGEST_BASIC>
9.175863926513319

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
26.7543

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylserine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9235c239a8>
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PDB for #<Metabolite:0x00007f9235c239a8>
HEADER    PROTEIN                                 02-APR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-19         0                                  
HETATM    1  C   UNK     0       3.644   0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4    6                                                       
CONECT    3    4    7    8                                                  
CONECT    4    1    2    3    5                                             
CONECT    5    4                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x00007f9235c239a8>
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SMILES for #<Metabolite:0x00007f9235c239a8>
CC(N)(CO)C(O)=O
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INCHI for #<Metabolite:0x00007f9235c239a8>
InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
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Synonyms
ValueSource
2-Ammonio-3-hydroxy-2-methylpropanoateChEBI
2-MethylserineChEBI
2-Ammonio-3-hydroxy-2-methylpropanoic acidGenerator
2-amino-2-Methyl-3-hydroxypropanoic acidChEBI
2-amino-2-Methyl-3-hydroxypropanoateGenerator
alpha-MethylserineMeSH
2-Methylserine, (DL-ser)-isomerMeSH
Molecular FormulaC4H9NO3
Average Mass119.1192
Monoisotopic Mass119.058243159
IUPAC Name2-amino-3-hydroxy-2-methylpropanoic acid
Traditional Name2-methylserine
CAS Registry NumberNot Available
SMILES
CC(N)(CO)C(O)=O
InChI Identifier
InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
InChI KeyCDUUKBXTEOFITR-UHFFFAOYSA-N